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ENAMINE-ZINC03617284

 MMsINC code: MMs01525310
Type: Neutral
Formula: C17H12Cl2N2O4S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)\C(=C\c1cc([N+](=O)[O-])c(cc1)CC)\C#N
InChI:   InChI=1/C17H12Cl2N2O4S/c1-2-12-4-3-11(8-16(12)21(22)23)7-14(10-20)26(24,25)17-9-13(18)5-6-15(17)19/h3-9H,2H2,1H3/b14-7+

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Potential Energy
Epot(MMFF94)=96.1574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.265 g/mol  logS: -7.17671  SlogP: 4.80235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757547  Sterimol/B1: 2.70823  Sterimol/B2: 3.39466  Sterimol/B3: 5.14665
  Sterimol/B4: 5.73166  Sterimol/L: 17.0904 
 
 Surface and Volume Properties
  Accessible surface: 593.08  Positive charged surface: 212.723  Negative charged surface: 380.357  Volume: 327.75
  Hydrophobic surface: 405.196  Hydrophilic surface: 187.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.